Apricoxib

Base Information

• Chemical Name: Apricoxib
• CAS No.: 197904-84-0
• Molecular Formula: C₁₉H₂₀N₂O₃S
• Molecular Weight: 356.445
• UNII: 5X5HB3VZ3Z
• DSSTox Substance ID: DTXSID60173502
• Wikipedia: Apricoxib
• Wikidata: Q18209480
• NCI Thesaurus Code: C74021
• Metabolomics Workbench ID: 153373
• ChEMBL ID: CHEMBL1835207
• Mol file: 197904-84-0.mol

Synonyms:2-(4-ethoxyphenyl)-4-methyl 1-(4-sulfamoylphenyl)-1H-pyrrole;apricoxib;CS 706;CS-706;CS706 cpd

Chemical Property of Apricoxib

Chemical Property:

• Boiling Point: 555.289 °C at 760 mmHg
• Flash Point: 289.628 °C
• PSA: 82.70000
• Density: 1.249 g/cm³
• LogP: 5.27990
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 356.11946368
• Heavy Atom Count: 25
• Complexity: 517

Purity/Quality:

99% ^*data from raw suppliers

Apricoxib ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C
• Recent ClinicalTrials: The TG01 Study With TG01/QS-21 Vaccine in Patients With High-risk Smouldering Multiple Myeloma and Multiple Myeloma
• Recent EU Clinical Trials: A Phase I/II Trial of TG01 and Gemcitabine as Adjuvant Therapy for Treating Patients with Resected Adenocarcinoma of the Pancreas
• Uses: Apricoxib, is an orally active, selective COX-2 inhibitor, used as as an analgesic and anti-inflammatory agent, and also has anticancer potential, since COX-2 inhibition can reduce tumor growth and augment therapy.

Technology Process of Apricoxib

There total 2 articles about Apricoxib which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4'-ethoxyacetophenone (1676-63-7) → 2-(4-ethoxyphenyl)-4-methyl-1-(4-sulphamoylphenyl)pyrrole (197904-84-0)

Guidance literature:

Multi-step reaction with 3 steps

1: bis(1,5-cyclooctadiene)nickel ⁽⁰⁾ / water / 2 h / 130 °C / Glovebox; Sealed tube

2: ozone; dimethylsulfide / methanol; dichloromethane / -78 - 20 °C

3: acetic acid / acetonitrile / Reflux

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; dimethylsulfide; ozone; acetic acid; In methanol; dichloromethane; water; acetonitrile;

Reference yield:

→ 2-(4-ethoxyphenyl)-4-methyl-1-(4-sulphamoylphenyl)pyrrole (197904-84-0)

Guidance literature:

upstream raw materials:

4'-ethoxyacetophenone

Refernces

• 1、 -. "Methods and Compositions for the Treatment of Cancer, Tumors, and Tumor-Related Disorders". . . Retrieved 2009/01/24.